5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H15ClF3N3O2 — CID 134291167

IUPAC5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=C1CCCc2c(Nc3nc(=O)c(Cl)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C21H15ClF3N3O2/c22-14-10-28(9-11-7-15(23)19(25)16(24)8-11)21(27-20(14)30)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30)
InChIKeyHKIVLWBYGVXEPB-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.62
Rot. Bonds4

About 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291167) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291167
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=C1CCCc2c(Nc3nc(=O)c(Cl)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C21H15ClF3N3O2/c22-14-10-28(9-11-7-15(23)19(25)16(24)8-11)21(27-20(14)30)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30)
InChIKeyHKIVLWBYGVXEPB-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291167) is 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is O=C1CCCc2c(Nc3nc(=O)c(Cl)cn3Cc3cc(F)c(F)c(F)c3)cccc21.
What is the InChIKey of 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is HKIVLWBYGVXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-14-10-28(9-11-7-15(23)19(25)16(24)8-11)21(27-20(14)30)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30).
What are the key properties of 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 433.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).